4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene

C78H54O2 — CID 155333841

About 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene

4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333841) has the molecular formula C78H54O2 and a molecular weight of 1023.29 g/mol. Its IUPAC name is 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333841
• Molecular Formula: C78H54O2
• Molecular Weight: 1023.29 g/mol
• Exact Mass: 1022.41
• IUPAC Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5c6cccc(-c7cccc8ccccc78)c6cc6c(-c7cccc8ccccc78)cccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21
• InChI: InChI=1S/C78H54O2/c1-77(2)67-39-9-11-43-71(67)79-75-61(37-19-41-69(75)77)55-31-17-35-59-65(55)46-66-56(62-38-20-42-70-76(62)80-72-44-12-10-40-68(72)78(70,3)4)32-18-36-60(66)74(59)73-57-33-15-29-53(51-27-13-23-47-21-5-7-25-49(47)51)63(57)45-64-54(30-16-34-58(64)73)52-28-14-24-48-22-6-8-26-50(48)52/h5-46H,1-4H3
• InChIKey: NDWABLXYMWFTKA-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.29
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene (CID 155333841) is 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene.

What is the SMILES notation for 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The canonical SMILES for 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5c6cccc(-c7cccc8ccccc78)c6cc6c(-c7cccc8ccccc78)cccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21.

What is the InChIKey of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The InChIKey is NDWABLXYMWFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H54O2/c1-77(2)67-39-9-11-43-71(67)79-75-61(37-19-41-69(75)77)55-31-17-35-59-65(55)46-66-56(62-38-20-42-70-76(62)80-72-44-12-10-40-68(72)78(70,3)4)32-18-36-60(66)74(59)73-57-33-15-29-53(51-27-13-23-47-21-5-7-25-49(47)51)63(57)45-64-54(30-16-34-58(64)73)52-28-14-24-48-22-6-8-26-50(48)52/h5-46H,1-4H3.

What are the key properties of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 1023.29 g/mol, XLogP of 21.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).